Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces

被引：229

作者：

Juaristi, J. I. ^{[1
,2
]}

Alducin, M. ^{[2
]}

Muino, R. Diez ^{[2
]}

Busnengo, H. F. ^{[3
,4
]}

Salin, A. ^{[2
]}

机构：

[1] Univ Basque Country, Fac Quim, Dept Fis Mat, EHU, E-20080 San Sebastian, Spain

[2] Donostia Int Phys Ctr DIPC, San Sebastian 20018, Spain

[3] Univ Nacl Rosario, CONICET, Inst Fis Rosario, RA-2000 Rosario, Argentina

[4] Univ Nacl Rosario, Fac Ciencias Exactas Ingn & Agrimensura, RA-2000 Rosario, Argentina

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.100.116102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics of H-2 on Cu(110) and N-2 on W(110), including the six dimensionality of the process in the entire calculation. The interaction energy between molecule and surface is represented by an ab initio six-dimensional potential energy surface. Electron friction coefficients are calculated with density functional theory in a local density approximation. Contrary to previous claims, only minor differences between the adiabatic and nonadiabatic results for dissociative adsorption are found. Our calculations demonstrate the validity of the adiabatic approximation to analyze adsorption dynamics in these two representative systems.

引用

页数：4

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